|
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
|
|
sol_clr2
|
3.5
|
6.2
|
3
|
192.1
|
1.8
|
36
|
29
|
0.38
|
2.62
|
|
Nsol_clr2
|
2.6
|
2.8
|
3
|
190.1
|
2.1
|
43
|
33
|
0.50
|
2.15
|
|
1-Methyladenosine
|
|
sol_clr16
|
3.9
|
7.2
|
1
|
282.1
|
7.4
|
30
|
18
|
0.14
|
5.49
|
|
Nsol_clr9
|
1.9
|
4.6
|
3
|
280.1
|
7.4
|
32
|
27
|
0.25
|
2.33
|
|
1-Methylxanthine
|
|
sol_clr18
|
1.8
|
4.4
|
2
|
167.1
|
2.8
|
32
|
28
|
0.46
|
7.09
|
|
Nsol_clr12
|
5.6
|
8.3
|
2
|
165.0
|
2.9
|
33
|
20
|
0.38
|
3.83
|
|
2-[(4-Aminobenzoyl)amino]acetic acid
|
|
sol_clr63
|
4.8
|
4.8
|
2
|
195.1
|
3.0
|
8
|
19
|
0.52
|
14.73
|
|
Nsol_clr57
|
8.9
|
7.6
|
2
|
193.1
|
2.9
|
19
|
25
|
0.29
|
7.65
|
|
2-Amino-3-methoxybenzoic acid
|
|
sol_clr57
|
1.1
|
1.4
|
3
|
168.1
|
1.2
|
34
|
27
|
0.39
|
0.20
|
|
Nsol_clr41
|
0.9
|
0.8
|
3
|
166.1
|
1.4
|
49
|
29
|
0.45
|
0.12
|
|
2’-O-Methyluridine
|
|
Nsol_clr36
|
3.2
|
4.0
|
3
|
257.1
|
2.4
|
26
|
22
|
0.30
|
0.47
|
|
sol_clr50
|
0.9
|
0.9
|
3
|
259.1
|
1.7
|
42
|
30
|
0.31
|
0.91
|
|
3-(1-Pyrazolyl)-alanine
|
|
sol_clr72
|
0.1
|
0.1
|
3
|
156.1
|
7.6
|
11
|
20
|
0.33
|
0.13
|
|
Nsol_clr62
|
0.0
|
0.9
|
3
|
154.1
|
7.6
|
12
|
22
|
0.41
|
0.05
|
|
3-Cysteinylacetaminophen
|
|
sol_clr77
|
0.2
|
0.1
|
2
|
NA
|
7.5
|
24
|
29
|
0.44
|
1.12
|
|
Nsol_clr66
|
0.2
|
0.0
|
2
|
269.1
|
7.5
|
27
|
30
|
0.44
|
0.13
|
|
3-Indoleacetic acid
|
|
sol_clr82
|
1.1
|
0.9
|
3
|
176.1
|
1.1
|
53
|
33
|
0.39
|
0.25
|
|
Nsol_clr73
|
3.2
|
2.6
|
3
|
174.1
|
1.3
|
93
|
14
|
0.23
|
0.12
|
|
3-Indolepropionic acid
|
|
sol_clr83
|
2.0
|
2.4
|
3
|
190.1
|
1.0
|
55
|
29
|
0.38
|
0.20
|
|
Nsol_clr74
|
0.3
|
0.3
|
3
|
188.1
|
1.2
|
96
|
14
|
0.29
|
0.00
|
|
3-Methylcrotonylglycine
|
|
Nsol_clr80
|
1.4
|
0.5
|
3
|
156.1
|
3.1
|
16
|
32
|
0.82
|
0.06
|
|
sol_clr84
|
3.1
|
6.1
|
3
|
158.1
|
2.7
|
17
|
23
|
0.29
|
7.05
|
|
3-Methylhistidine
|
|
sol_clr87
|
5.7
|
7.6
|
1
|
170.1
|
9.3
|
11
|
14
|
0.43
|
0.79
|
|
Nsol_clr81
|
4.3
|
4.5
|
1
|
168.1
|
9.3
|
17
|
15
|
0.52
|
0.68
|
|
3’-O-Methylguanosine
|
|
sol_clr65
|
5.3
|
7.0
|
3
|
298.1
|
5.8
|
20
|
18
|
0.17
|
8.26
|
|
Nsol_clr59
|
0.7
|
0.4
|
3
|
296.1
|
5.9
|
28
|
34
|
0.66
|
1.70
|
|
3’-O-Methyluridine
|
|
Nsol_clr60
|
2.2
|
2.5
|
3
|
257.1
|
2.6
|
27
|
24
|
0.27
|
0.25
|
|
sol_clr67
|
0.7
|
1.0
|
3
|
259.1
|
1.9
|
28
|
32
|
0.38
|
0.61
|
|
4-Hydroxy-6-methyl-2-pyrone
|
|
sol_clr92
|
0.3
|
0.2
|
3
|
127.0
|
1.3
|
1
|
6
|
0.43
|
0.28
|
|
Nsol_clr88
|
1.8
|
3.8
|
3
|
125.0
|
1.4
|
70
|
23
|
0.31
|
0.94
|
|
4-Hydroxyhippuric acid
|
|
Nsol_clr91
|
0.7
|
0.8
|
1
|
194.0
|
6.0
|
25
|
26
|
0.33
|
2.34
|
|
sol_clr94
|
1.6
|
1.6
|
3
|
196.1
|
5.8
|
26
|
32
|
0.72
|
55.97
|
|
4-Hydroxymandelonitrile
|
|
sol_clr95
|
0.6
|
0.7
|
3
|
150.1
|
2.3
|
35
|
25
|
0.26
|
0.27
|
|
Nsol_clr93
|
0.1
|
0.3
|
3
|
148.0
|
1.2
|
47
|
36
|
0.48
|
0.10
|
|
4-Hydroxytriamterene sulfate
|
|
Nsol_clr97
|
0.2
|
0.4
|
2
|
348.0
|
6.0
|
21
|
28
|
0.57
|
0.07
|
|
sol_clr97
|
0.1
|
0.2
|
2
|
350.1
|
6.0
|
33
|
32
|
0.62
|
0.00
|
|
5-Acetylamino-6-amino-3-methyluracil
|
|
Nsol_clr104
|
2.1
|
1.3
|
2
|
197.1
|
5.7
|
5
|
14
|
0.49
|
0.69
|
|
sol_clr108
|
2.5
|
4.8
|
2
|
199.1
|
5.7
|
7
|
16
|
0.29
|
4.62
|
|
5-Hydroxy-3-indoleacetic acid
|
|
Nsol_clr107
|
4.3
|
4.8
|
1
|
190.1
|
1.8
|
45
|
27
|
0.35
|
4.52
|
|
sol_clr113
|
2.2
|
3.6
|
3
|
192.1
|
1.5
|
66
|
31
|
0.43
|
1.00
|
|
5-Hydroxytryptophan
|
|
sol_clr114
|
4.4
|
7.4
|
3
|
221.1
|
7.4
|
34
|
20
|
0.21
|
2.72
|
|
Nsol_clr108
|
4.1
|
8.3
|
3
|
219.1
|
7.4
|
36
|
19
|
0.19
|
1.59
|
|
5’-Methylthioadenosine
|
|
Nsol_clr102
|
3.3
|
3.9
|
3
|
296.1
|
2.5
|
11
|
21
|
0.34
|
1.00
|
|
sol_clr103
|
0.6
|
1.0
|
1
|
298.1
|
2.3
|
26
|
26
|
0.47
|
0.19
|
|
6’-Sialyl-N-acetyllactosamine
|
|
sol_clr120
|
2.9
|
6.6
|
2
|
675.2
|
9.6
|
15
|
18
|
0.26
|
6.03
|
|
Nsol_clr110
|
6.0
|
9.6
|
2
|
673.2
|
9.6
|
17
|
17
|
0.20
|
3.75
|
|
Abscisic acid
|
|
sol_clr130
|
2.6
|
1.7
|
3
|
265.1
|
1.1
|
64
|
21
|
0.30
|
0.04
|
|
Nsol_clr115
|
2.7
|
2.0
|
3
|
263.1
|
1.3
|
78
|
25
|
0.62
|
0.09
|
|
Acetaminophen sulfate
|
|
sol_clr134
|
1.6
|
3.3
|
2
|
232.0
|
1.5
|
34
|
34
|
0.53
|
1.11
|
|
Nsol_clr118
|
1.5
|
2.8
|
2
|
230.0
|
1.5
|
38
|
33
|
0.55
|
0.73
|
|
Ala-Ala
|
|
sol_clr140
|
1.1
|
2.0
|
3
|
161.1
|
8.3
|
23
|
23
|
0.38
|
2.41
|
|
Nsol_clr126
|
0.6
|
1.2
|
3
|
159.1
|
8.3
|
29
|
28
|
0.37
|
0.38
|
|
Ala-Ile
|
|
sol_clr141
|
5.6
|
8.9
|
3
|
203.1
|
7.7
|
15
|
15
|
0.20
|
5.44
|
|
Nsol_clr127
|
1.7
|
2.9
|
3
|
201.1
|
7.7
|
31
|
28
|
0.38
|
2.05
|
|
Anserine
|
|
sol_clr147
|
0.4
|
0.5
|
3
|
241.1
|
9.4
|
17
|
22
|
0.53
|
16.08
|
|
Nsol_clr131
|
0.6
|
0.5
|
1
|
239.1
|
9.4
|
28
|
25
|
0.56
|
8.65
|
|
Arginine
|
|
Nsol_clr135
|
0.1
|
0.1
|
3
|
173.1
|
9.4
|
11
|
16
|
0.21
|
0.00
|
|
sol_clr149
|
0.3
|
0.3
|
1
|
175.1
|
9.4
|
14
|
17
|
0.23
|
0.01
|
|
Asp-Glu
|
|
Nsol_clr137
|
0.6
|
0.9
|
3
|
261.1
|
9.4
|
5
|
13
|
0.28
|
0.84
|
|
sol_clr151
|
0.2
|
0.4
|
3
|
263.1
|
9.4
|
10
|
20
|
0.37
|
2.81
|
|
Asp-Phe
|
|
sol_clr152
|
3.2
|
3.6
|
3
|
281.1
|
8.2
|
10
|
18
|
0.29
|
2.64
|
|
Nsol_clr139
|
4.1
|
7.5
|
1
|
279.1
|
8.1
|
21
|
26
|
0.32
|
3.57
|
|
Biotin
|
|
sol_clr162
|
0.2
|
0.5
|
3
|
245.1
|
2.6
|
2
|
10
|
0.26
|
0.64
|
|
Nsol_clr143
|
1.7
|
3.5
|
3
|
243.1
|
3.0
|
38
|
34
|
0.40
|
4.38
|
|
Carnosine
|
|
sol_clr170
|
3.0
|
2.4
|
1
|
227.1
|
9.5
|
16
|
20
|
0.30
|
13.11
|
|
Nsol_clr149
|
3.3
|
1.9
|
1
|
225.1
|
9.5
|
23
|
27
|
0.45
|
5.91
|
|
Creatinine
|
|
Nsol_clr159
|
4.6
|
8.1
|
1
|
112.1
|
5.0
|
7
|
11
|
0.11
|
0.87
|
|
sol_clr177
|
2.5
|
5.3
|
1
|
114.1
|
5.0
|
8
|
10
|
0.10
|
0.92
|
|
Cystine
|
|
sol_clr180
|
0.7
|
1.1
|
3
|
241.0
|
9.8
|
2
|
9
|
0.24
|
0.31
|
|
Nsol_clr161
|
0.9
|
1.4
|
3
|
239.0
|
9.8
|
2
|
11
|
0.24
|
0.22
|
|
delta-Hydroxylysine
|
|
Nsol_clr373
|
2.3
|
2.7
|
3
|
161.1
|
9.7
|
5
|
12
|
0.38
|
0.39
|
|
sol_clr420
|
2.6
|
3.3
|
3
|
163.1
|
9.7
|
5
|
10
|
0.28
|
0.55
|
|
Disaccharide
|
|
sol_clr199
|
0.3
|
1.1
|
4
|
360.1
|
8.7
|
12
|
20
|
0.47
|
0.45
|
|
sol_clr197
|
0.2
|
1.6
|
4
|
360.1
|
8.4
|
13
|
23
|
0.44
|
0.70
|
|
Nsol_clr170
|
0.6
|
0.6
|
4
|
387.1
|
9.1
|
14
|
23
|
0.54
|
3.91
|
|
sol_clr202
|
1.2
|
3.3
|
4
|
360.2
|
8.9
|
15
|
20
|
0.39
|
1.13
|
|
sol_clr198
|
0.1
|
2.1
|
4
|
365.1
|
8.4
|
15
|
23
|
0.41
|
0.19
|
|
Nsol_clr167
|
1.2
|
3.3
|
4
|
387.1
|
8.8
|
17
|
25
|
0.51
|
1.57
|
|
Nsol_clr168
|
1.7
|
3.3
|
4
|
387.1
|
8.9
|
18
|
28
|
0.46
|
1.17
|
|
Nsol_clr169
|
0.9
|
1.2
|
4
|
387.1
|
9.0
|
20
|
29
|
0.66
|
1.99
|
|
sol_clr200
|
1.0
|
2.3
|
4
|
360.2
|
8.9
|
21
|
27
|
0.48
|
0.92
|
|
sol_clr201
|
1.9
|
3.0
|
4
|
365.1
|
8.9
|
27
|
28
|
0.62
|
2.86
|
|
Enalaprilat
|
|
sol_clr208
|
0.6
|
0.6
|
3
|
349.2
|
6.9
|
34
|
28
|
0.38
|
2.23
|
|
Nsol_clr172
|
4.1
|
7.2
|
3
|
347.2
|
6.9
|
47
|
20
|
0.38
|
2.54
|
|
gamma-Glutamylleucine
|
|
sol_clr423
|
2.0
|
4.3
|
3
|
261.1
|
8.0
|
17
|
22
|
0.33
|
1.49
|
|
Nsol_clr375
|
2.7
|
6.0
|
3
|
259.1
|
8.0
|
19
|
20
|
0.41
|
0.94
|
|
gamma-Glutamyltyrosine
|
|
sol_clr424
|
1.2
|
2.0
|
1
|
311.1
|
8.5
|
13
|
18
|
0.33
|
0.12
|
|
Nsol_clr377
|
1.0
|
2.1
|
3
|
309.1
|
8.5
|
13
|
17
|
0.30
|
0.09
|
|
Glutamine
|
|
sol_clr220
|
1.7
|
2.4
|
3
|
147.1
|
8.5
|
6
|
10
|
0.10
|
0.04
|
|
Nsol_clr189
|
2.3
|
3.0
|
3
|
145.1
|
8.5
|
6
|
10
|
0.10
|
0.01
|
|
Gly-Ile
|
|
sol_clr221
|
0.0
|
0.2
|
3
|
189.1
|
7.8
|
12
|
14
|
0.18
|
0.13
|
|
Nsol_clr191
|
0.0
|
0.2
|
3
|
187.1
|
7.7
|
29
|
29
|
0.37
|
0.15
|
|
Glycodeoxycholic acid
|
|
sol_clr227
|
1.6
|
2.0
|
2
|
450.3
|
4.9
|
97
|
14
|
0.57
|
0.00
|
|
Nsol_clr196
|
1.1
|
1.3
|
2
|
448.3
|
4.9
|
98
|
14
|
0.57
|
0.00
|
|
Guanidinoacetic acid
|
|
sol_clr229
|
2.8
|
2.7
|
3
|
118.1
|
8.1
|
7
|
12
|
0.15
|
4.73
|
|
Nsol_clr199
|
1.7
|
2.1
|
3
|
116.0
|
8.1
|
18
|
21
|
0.35
|
2.11
|
|
Guanidinosuccinic acid
|
|
sol_clr230
|
6.0
|
10.0
|
2
|
176.1
|
8.7
|
5
|
17
|
0.20
|
5.55
|
|
Nsol_clr200
|
3.6
|
4.2
|
2
|
174.1
|
8.7
|
6
|
11
|
0.14
|
2.81
|
|
Hippuric acid
|
|
Nsol_clr201
|
3.6
|
3.8
|
2
|
178.1
|
3.1
|
8
|
20
|
0.54
|
2.69
|
|
sol_clr235
|
2.9
|
2.8
|
2
|
180.1
|
3.2
|
50
|
31
|
0.65
|
13.56
|
|
Histidine
|
|
sol_clr239
|
2.9
|
3.2
|
1
|
156.1
|
9.4
|
24
|
25
|
0.44
|
0.42
|
|
Nsol_clr202
|
4.0
|
4.4
|
3
|
154.1
|
9.3
|
26
|
16
|
0.19
|
0.05
|
|
Homoarginine
|
|
Nsol_clr203
|
0.4
|
0.1
|
3
|
187.1
|
9.3
|
1
|
6
|
0.17
|
0.01
|
|
sol_clr240
|
1.0
|
0.4
|
1
|
189.1
|
9.2
|
2
|
7
|
0.14
|
0.01
|
|
Homoserine
|
|
Nsol_clr205
|
1.3
|
2.4
|
3
|
118.1
|
8.3
|
11
|
15
|
0.20
|
0.01
|
|
sol_clr241
|
0.9
|
1.9
|
3
|
120.1
|
8.3
|
24
|
25
|
0.43
|
0.27
|
|
Hypoxanthine
|
|
Nsol_clr210
|
3.3
|
4.2
|
3
|
135.0
|
5.0
|
10
|
15
|
0.36
|
0.15
|
|
sol_clr249
|
1.5
|
1.6
|
3
|
137.0
|
4.6
|
24
|
30
|
0.42
|
0.46
|
|
Inosine
|
|
Nsol_clr216
|
4.0
|
4.5
|
3
|
267.1
|
6.3
|
18
|
22
|
0.34
|
0.72
|
|
sol_clr253
|
0.1
|
0.6
|
3
|
269.1
|
6.1
|
19
|
23
|
0.38
|
0.86
|
|
Isoleucine
|
|
Nsol_clr221
|
0.2
|
0.4
|
3
|
130.1
|
7.2
|
11
|
15
|
0.35
|
0.00
|
|
sol_clr256
|
0.6
|
0.6
|
3
|
132.1
|
7.2
|
14
|
15
|
0.37
|
0.01
|
|
Isoxanthopterin
|
|
sol_clr259
|
1.6
|
4.6
|
3
|
180.1
|
6.4
|
27
|
24
|
0.28
|
7.90
|
|
Nsol_clr225
|
4.3
|
6.4
|
3
|
178.0
|
6.4
|
36
|
18
|
0.17
|
1.74
|
|
Kaempferol-3-O-rutinoside
|
|
Nsol_clr226
|
3.1
|
4.2
|
3
|
593.1
|
6.2
|
18
|
26
|
0.46
|
1.17
|
|
sol_clr260
|
0.1
|
0.0
|
1
|
595.2
|
6.1
|
40
|
34
|
0.47
|
0.22
|
|
Kynurenic acid
|
|
sol_clr262
|
4.1
|
5.6
|
1
|
190.0
|
6.2
|
79
|
23
|
0.42
|
12.11
|
|
Nsol_clr228
|
5.1
|
7.2
|
3
|
188.0
|
6.2
|
89
|
18
|
0.25
|
2.98
|
|
Kynurenine
|
|
sol_clr263
|
0.2
|
0.3
|
3
|
209.1
|
6.8
|
86
|
14
|
0.18
|
0.05
|
|
Nsol_clr229
|
0.5
|
0.4
|
3
|
207.1
|
6.8
|
87
|
14
|
0.19
|
0.03
|
|
L-Cysteine S-sulfate
|
|
Nsol_clr230
|
0.5
|
1.1
|
2
|
200.0
|
8.0
|
2
|
12
|
0.27
|
0.13
|
|
sol_clr266
|
0.7
|
1.5
|
2
|
202.0
|
8.0
|
2
|
13
|
0.30
|
0.19
|
|
L-Homocitrulline
|
|
sol_clr268
|
4.9
|
5.1
|
2
|
190.1
|
8.5
|
8
|
14
|
0.25
|
2.74
|
|
Nsol_clr232
|
5.7
|
5.4
|
2
|
188.1
|
8.5
|
11
|
16
|
0.28
|
2.25
|
|
Lysine
|
|
Nsol_clr237
|
1.2
|
0.9
|
3
|
145.1
|
9.4
|
3
|
8
|
0.22
|
0.01
|
|
sol_clr278
|
1.3
|
1.0
|
1
|
147.1
|
9.5
|
7
|
15
|
0.33
|
0.02
|
|
Methionine
|
|
Nsol_clr247
|
1.3
|
2.2
|
3
|
148.0
|
7.4
|
16
|
14
|
0.30
|
0.00
|
|
sol_clr282
|
1.6
|
2.5
|
3
|
150.1
|
7.4
|
17
|
15
|
0.31
|
0.01
|
|
Metoprolol acid
|
|
sol_clr286
|
0.5
|
0.5
|
2
|
268.2
|
5.6
|
19
|
24
|
0.40
|
0.37
|
|
Nsol_clr253
|
0.3
|
0.1
|
2
|
266.1
|
5.6
|
22
|
26
|
0.33
|
0.06
|
|
N-.alpha.-Acetyl-L-arginine
|
|
sol_clr290
|
2.4
|
3.2
|
2
|
217.1
|
8.0
|
8
|
13
|
0.20
|
5.82
|
|
Nsol_clr258
|
2.8
|
3.8
|
2
|
215.1
|
8.0
|
18
|
24
|
0.28
|
4.50
|
|
N-Acetyl-L-carnosine
|
|
sol_clr292
|
4.3
|
7.3
|
2
|
269.1
|
8.3
|
13
|
14
|
0.25
|
9.17
|
|
Nsol_clr260
|
4.8
|
7.8
|
2
|
267.1
|
8.3
|
15
|
15
|
0.16
|
1.20
|
|
N-Acetylaspartylglutamic acid
|
|
Nsol_clr263
|
2.5
|
4.0
|
3
|
303.1
|
8.1
|
14
|
23
|
0.39
|
2.97
|
|
sol_clr295
|
1.6
|
3.0
|
3
|
305.1
|
8.1
|
18
|
29
|
0.60
|
5.45
|
|
N-Acetylhistidine
|
|
sol_clr297
|
2.3
|
2.4
|
3
|
198.1
|
8.2
|
15
|
19
|
0.26
|
0.47
|
|
Nsol_clr267
|
5.0
|
11.5
|
3
|
196.1
|
8.0
|
22
|
25
|
0.41
|
1.08
|
|
N-Acetylneuraminic acid
|
|
sol_clr298
|
0.0
|
0.0
|
3
|
310.1
|
9.2
|
3
|
15
|
0.49
|
1.81
|
|
Nsol_clr271
|
2.4
|
1.1
|
3
|
308.1
|
9.3
|
4
|
17
|
0.36
|
1.87
|
|
N-Acetylphenylalanine
|
|
sol_clr299
|
0.6
|
1.0
|
3
|
208.1
|
2.5
|
25
|
25
|
0.31
|
0.96
|
|
Nsol_clr272
|
1.1
|
1.2
|
3
|
206.1
|
2.7
|
36
|
26
|
0.40
|
0.76
|
|
N-Acetyltryptophan
|
|
Nsol_clr273
|
1.0
|
0.7
|
3
|
245.1
|
3.0
|
38
|
32
|
0.44
|
2.59
|
|
sol_clr300
|
0.9
|
1.0
|
3
|
247.1
|
2.7
|
52
|
25
|
0.28
|
0.87
|
|
N-Cinnamoylglycine
|
|
sol_clr302
|
0.2
|
0.2
|
3
|
206.1
|
2.6
|
26
|
20
|
0.23
|
0.66
|
|
Nsol_clr274
|
2.4
|
3.0
|
3
|
204.1
|
2.8
|
87
|
18
|
0.49
|
1.56
|
|
N-epsilon-Acetyllysine
|
|
sol_clr318
|
3.2
|
7.5
|
3
|
189.1
|
8.2
|
15
|
19
|
0.23
|
6.84
|
|
Nsol_clr284
|
1.1
|
4.2
|
3
|
187.1
|
8.0
|
19
|
22
|
0.33
|
0.24
|
|
N-Isovalerylglycine
|
|
Nsol_clr278
|
3.4
|
2.7
|
3
|
158.1
|
3.0
|
24
|
27
|
0.47
|
7.20
|
|
sol_clr306
|
2.9
|
5.3
|
3
|
160.1
|
2.7
|
30
|
26
|
0.42
|
3.11
|
|
N-Methylanthranilic acid
|
|
Nsol_clr279
|
1.5
|
1.3
|
3
|
150.1
|
1.4
|
38
|
29
|
0.49
|
0.17
|
|
sol_clr308
|
1.6
|
1.6
|
3
|
152.1
|
1.1
|
52
|
37
|
0.36
|
0.71
|
|
N-Methylisoleucine
|
|
sol_clr311
|
0.3
|
0.9
|
3
|
146.1
|
6.5
|
12
|
17
|
0.19
|
0.29
|
|
Nsol_clr280
|
0.7
|
0.6
|
3
|
144.1
|
6.4
|
33
|
30
|
0.54
|
0.17
|
|
N-Methyllysine
|
|
Nsol_clr282
|
2.0
|
1.7
|
3
|
159.1
|
9.2
|
2
|
7
|
0.15
|
0.03
|
|
sol_clr312
|
2.5
|
2.3
|
3
|
161.1
|
9.2
|
3
|
8
|
0.16
|
0.06
|
|
N-Methylvaline
|
|
Nsol_clr283
|
0.7
|
0.8
|
3
|
130.1
|
7.0
|
16
|
15
|
0.28
|
0.00
|
|
sol_clr316
|
0.8
|
1.0
|
1
|
132.1
|
7.0
|
18
|
18
|
0.33
|
0.00
|
|
N,N-Dimethylarginine
|
|
Nsol_clr256
|
5.3
|
8.6
|
3
|
201.1
|
8.8
|
8
|
14
|
0.18
|
2.36
|
|
sol_clr288
|
3.4
|
6.9
|
1
|
203.2
|
8.8
|
8
|
14
|
0.14
|
4.78
|
|
N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine
|
|
Nsol_clr288
|
5.5
|
9.8
|
2
|
302.1
|
6.2
|
34
|
20
|
0.27
|
8.46
|
|
sol_clr322
|
4.0
|
7.1
|
2
|
NA
|
6.2
|
40
|
23
|
0.27
|
27.14
|
|
N2-Methylguanosine
|
|
Nsol_clr287
|
4.7
|
5.6
|
3
|
296.1
|
6.5
|
24
|
23
|
0.35
|
6.49
|
|
sol_clr321
|
3.3
|
6.6
|
1
|
298.1
|
6.5
|
31
|
19
|
0.31
|
13.63
|
|
Ornithine
|
|
Nsol_clr293
|
0.5
|
0.4
|
3
|
131.1
|
9.5
|
4
|
9
|
0.22
|
0.00
|
|
sol_clr332
|
0.6
|
0.6
|
3
|
133.1
|
9.5
|
12
|
18
|
0.34
|
0.01
|
|
Phenylacetylglycine
|
|
Nsol_clr305
|
1.3
|
2.0
|
3
|
192.1
|
2.9
|
4
|
17
|
0.69
|
1.71
|
|
sol_clr346
|
1.7
|
3.2
|
3
|
194.1
|
2.8
|
18
|
19
|
0.24
|
2.80
|
|
Phenylalanine
|
|
sol_clr347
|
0.8
|
1.9
|
3
|
166.1
|
6.8
|
23
|
17
|
0.26
|
0.02
|
|
Nsol_clr306
|
4.3
|
3.3
|
3
|
164.1
|
6.9
|
31
|
28
|
0.51
|
0.01
|
|
Proline
|
|
Nsol_clr313
|
1.0
|
1.6
|
3
|
114.1
|
7.7
|
10
|
14
|
0.24
|
0.00
|
|
sol_clr357
|
1.2
|
1.6
|
3
|
116.1
|
7.7
|
13
|
12
|
0.23
|
0.00
|
|
Proline-hydroxyproline
|
|
sol_clr358
|
2.7
|
7.2
|
3
|
229.1
|
8.5
|
12
|
14
|
0.26
|
4.11
|
|
Nsol_clr314
|
1.9
|
7.8
|
3
|
227.1
|
8.5
|
14
|
17
|
0.31
|
2.52
|
|
R-(-)-O-Desmethylvenlafaxine
|
|
sol_clr369
|
0.4
|
0.1
|
2
|
246.2
|
3.7
|
12
|
14
|
0.15
|
0.11
|
|
sol_clr368
|
0.8
|
0.4
|
2
|
264.2
|
3.5
|
13
|
19
|
0.25
|
0.10
|
|
Raltitrexed
|
|
Nsol_clr322
|
0.1
|
0.2
|
3
|
457.1
|
7.2
|
27
|
28
|
0.47
|
0.52
|
|
sol_clr370
|
0.8
|
0.5
|
3
|
459.1
|
7.2
|
55
|
39
|
0.93
|
0.83
|
|
Ranitidine
|
|
sol_clr371
|
0.4
|
0.6
|
1
|
315.1
|
5.1
|
14
|
18
|
0.36
|
0.20
|
|
Nsol_clr323
|
0.0
|
0.1
|
3
|
313.1
|
5.1
|
22
|
25
|
0.44
|
0.08
|
|
Riboflavin
|
|
Nsol_clr324
|
1.0
|
1.1
|
3
|
375.1
|
6.1
|
59
|
28
|
0.36
|
1.56
|
|
sol_clr372
|
1.7
|
2.0
|
1
|
377.1
|
6.1
|
88
|
15
|
0.38
|
3.07
|
|
S-Adenosyl-homocysteine
|
|
Nsol_clr329
|
0.6
|
1.0
|
3
|
383.1
|
8.7
|
28
|
28
|
0.36
|
11.87
|
|
sol_clr374
|
1.9
|
3.3
|
3
|
385.1
|
8.7
|
31
|
25
|
0.25
|
1.88
|
|
Salicylic acid .beta.-D-O-glucuronide
|
|
sol_clr376
|
0.1
|
0.3
|
2
|
337.1
|
8.2
|
13
|
18
|
0.31
|
0.04
|
|
Nsol_clr331
|
0.3
|
0.0
|
2
|
627.1
|
8.2
|
17
|
26
|
0.40
|
0.18
|
|
Scopoletin
|
|
Nsol_clr333
|
1.0
|
1.6
|
3
|
191.0
|
1.1
|
51
|
27
|
0.28
|
0.46
|
|
sol_clr378
|
0.1
|
0.3
|
3
|
193.0
|
1.1
|
54
|
36
|
0.60
|
4.49
|
|
Taurocholic acid
|
|
sol_clr385
|
0.5
|
0.1
|
1
|
516.3
|
6.1
|
89
|
18
|
0.56
|
0.05
|
|
Nsol_clr342
|
0.7
|
0.2
|
3
|
514.3
|
6.1
|
97
|
14
|
0.59
|
0.01
|
|
Theanine
|
|
sol_clr388
|
1.0
|
0.4
|
3
|
175.1
|
7.6
|
12
|
15
|
0.19
|
0.00
|
|
Nsol_clr345
|
0.1
|
0.5
|
3
|
173.1
|
7.5
|
13
|
22
|
0.36
|
1.22
|
|
Threonine
|
|
Nsol_clr348
|
0.7
|
1.0
|
3
|
118.1
|
8.2
|
8
|
11
|
0.13
|
0.01
|
|
sol_clr389
|
0.3
|
0.5
|
3
|
120.1
|
8.2
|
9
|
14
|
0.20
|
0.04
|
|
Topiramate
|
|
Nsol_clr349
|
0.2
|
0.2
|
3
|
338.1
|
1.1
|
22
|
25
|
0.44
|
0.04
|
|
sol_clr390
|
0.4
|
0.5
|
3
|
340.1
|
1.1
|
29
|
33
|
0.55
|
0.15
|
|
trans-3’-Hydroxycotinine O-.beta.-D-glucuronide
|
|
sol_clr432
|
2.3
|
1.9
|
2
|
NA
|
8.1
|
11
|
18
|
0.22
|
0.48
|
|
Nsol_clr380
|
1.4
|
1.4
|
2
|
367.1
|
8.1
|
19
|
25
|
0.33
|
0.25
|
|
Trisaccharide
|
|
Nsol_clr354
|
0.2
|
0.6
|
4
|
549.2
|
9.5
|
12
|
19
|
0.58
|
0.07
|
|
sol_clr399
|
0.3
|
0.1
|
4
|
527.2
|
9.5
|
12
|
17
|
0.47
|
0.12
|
|
sol_clr397
|
0.9
|
1.3
|
4
|
530.2
|
8.9
|
22
|
33
|
0.64
|
1.26
|
|
sol_clr398
|
0.2
|
0.9
|
4
|
530.2
|
9.1
|
24
|
33
|
0.55
|
0.96
|
|
Nsol_clr353
|
0.9
|
0.8
|
4
|
533.2
|
9.2
|
27
|
33
|
0.72
|
0.23
|
|
Tryptophan
|
|
sol_clr402
|
0.6
|
1.0
|
1
|
205.1
|
6.8
|
89
|
13
|
0.22
|
0.03
|
|
Nsol_clr356
|
0.5
|
0.5
|
3
|
203.1
|
6.8
|
90
|
13
|
0.18
|
0.01
|
|
Tyrosine
|
|
Nsol_clr357
|
0.6
|
1.2
|
1
|
180.1
|
7.6
|
15
|
15
|
0.28
|
0.01
|
|
sol_clr404
|
0.2
|
0.7
|
1
|
182.1
|
7.6
|
15
|
14
|
0.31
|
0.11
|
|
Vitexin
|
|
sol_clr409
|
0.9
|
0.8
|
3
|
433.1
|
5.3
|
25
|
31
|
0.50
|
1.37
|
|
Nsol_clr367
|
0.7
|
1.0
|
3
|
431.1
|
5.3
|
39
|
31
|
0.38
|
1.04
|
|
Xanthosine
|
|
Nsol_clr369
|
5.9
|
7.4
|
3
|
283.1
|
7.3
|
18
|
20
|
0.22
|
3.96
|
|
sol_clr411
|
3.6
|
4.1
|
3
|
285.1
|
7.3
|
31
|
27
|
0.46
|
11.89
|